[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone

C13H21N3O2S — CID 72886932

IUPAC[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2csc(CN(C)C)n2)C[C@]1(C)O
InChIInChI=1S/C13H21N3O2S/c1-9-5-16(8-13(9,2)18)12(17)10-7-19-11(14-10)6-15(3)4/h7,9,18H,5-6,8H2,1-4H3/t9-,13+/m1/s1
InChIKeyUGKREQKLHSBKAO-RNCFNFMXSA-N
MW283.40 g/mol
LogP1.05
Rot. Bonds3

About [2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone

[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone (PubChem CID 72886932) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is [2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone
PubChem CID72886932
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2csc(CN(C)C)n2)C[C@]1(C)O
InChIInChI=1S/C13H21N3O2S/c1-9-5-16(8-13(9,2)18)12(17)10-7-19-11(14-10)6-15(3)4/h7,9,18H,5-6,8H2,1-4H3/t9-,13+/m1/s1
InChIKeyUGKREQKLHSBKAO-RNCFNFMXSA-N
XLogP1.05
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone?
The IUPAC name of [2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone (CID 72886932) is [2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone.
What is the SMILES notation for [2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone?
The canonical SMILES for [2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone is C[C@@H]1CN(C(=O)c2csc(CN(C)C)n2)C[C@]1(C)O.
What is the InChIKey of [2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone?
The InChIKey is UGKREQKLHSBKAO-RNCFNFMXSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-9-5-16(8-13(9,2)18)12(17)10-7-19-11(14-10)6-15(3)4/h7,9,18H,5-6,8H2,1-4H3/t9-,13+/m1/s1.
What are the key properties of [2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone?
[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone has a molecular weight of 283.40 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 72886932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).